1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea

C14H15N5S — CID 3001136

IUPAC1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
SMILESCn1cccc1CCNC(=S)Nc1ccc(C#N)cn1
InChIInChI=1S/C14H15N5S/c1-19-8-2-3-12(19)6-7-16-14(20)18-13-5-4-11(9-15)10-17-13/h2-5,8,10H,6-7H2,1H3,(H2,16,17,18,20)
InChIKeyZHALZSRGISCBSZ-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.82
Rot. Bonds4

About 1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea

1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea (PubChem CID 3001136) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
PubChem CID3001136
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
SMILESCn1cccc1CCNC(=S)Nc1ccc(C#N)cn1
InChIInChI=1S/C14H15N5S/c1-19-8-2-3-12(19)6-7-16-14(20)18-13-5-4-11(9-15)10-17-13/h2-5,8,10H,6-7H2,1H3,(H2,16,17,18,20)
InChIKeyZHALZSRGISCBSZ-UHFFFAOYSA-N
XLogP1.82
TPSA65.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
The IUPAC name of 1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea (CID 3001136) is 1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea is Cn1cccc1CCNC(=S)Nc1ccc(C#N)cn1.
What is the InChIKey of 1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
The InChIKey is ZHALZSRGISCBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-19-8-2-3-12(19)6-7-16-14(20)18-13-5-4-11(9-15)10-17-13/h2-5,8,10H,6-7H2,1H3,(H2,16,17,18,20).
What are the key properties of 1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea has a molecular weight of 285.38 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea is sourced from PubChem (CID 3001136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).